hexanedioic acid;2-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylideneamino]guanidine

C20H24N6O6 — CID 175818814

IUPAChexanedioic acid;2-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylideneamino]guanidine
SMILESNC(N)=NN=CC=Cc1cccn1-c1ccccc1[N+](=O)[O-].O=C(O)CCCCC(=O)O
InChIInChI=1S/C14H14N6O2.C6H10O4/c15-14(16)18-17-9-3-5-11-6-4-10-19(11)12-7-1-2-8-13(12)20(21)22;7-5(8)3-1-2-4-6(9)10/h1-10H,(H4,15,16,18);1-4H2,(H,7,8)(H,9,10)
InChIKeyCDEIHSMKWMQRGV-UHFFFAOYSA-N
MW444.45 g/mol
LogP2.37
Rot. Bonds10

About hexanedioic acid;2-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylideneamino]guanidine

hexanedioic acid;2-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylideneamino]guanidine (PubChem CID 175818814) has the molecular formula C20H24N6O6 and a molecular weight of 444.45 g/mol. Its IUPAC name is hexanedioic acid;2-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylideneamino]guanidine.

Molecular Properties

Compound Namehexanedioic acid;2-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylideneamino]guanidine
PubChem CID175818814
Molecular FormulaC20H24N6O6
Molecular Weight444.45 g/mol
Exact Mass444.18
IUPAC Namehexanedioic acid;2-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylideneamino]guanidine
SMILESNC(N)=NN=CC=Cc1cccn1-c1ccccc1[N+](=O)[O-].O=C(O)CCCCC(=O)O
InChIInChI=1S/C14H14N6O2.C6H10O4/c15-14(16)18-17-9-3-5-11-6-4-10-19(11)12-7-1-2-8-13(12)20(21)22;7-5(8)3-1-2-4-6(9)10/h1-10H,(H4,15,16,18);1-4H2,(H,7,8)(H,9,10)
InChIKeyCDEIHSMKWMQRGV-UHFFFAOYSA-N
XLogP2.37
TPSA199.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_imine_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

1-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]guanidine
CID 171774724
2-amino-1-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]guanidine;formic acid
CID 175837601
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;2-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylideneamino]guanidine
CID 175818881
bis(amino-carbamimidoyl-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]azanium);butanedioate
CID 171480537
carbamohydrazonoyl-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]azanium formate
CID 166569838
2-[(Z)-[(E)-3-[1-[2-(2-methylpropanoyl)phenyl]-5-nitropyrrol-2-yl]prop-2-enylidene]amino]guanidine
CID 88882386
1-(2-nitrophenyl)pyrrole-2-carboxamide
CID 172778071
2-methyl-1-[[1-(2-nitrophenyl)pyrrol-2-yl]methylideneamino]guanidine
CID 74831606
5-(2-nitrophenoxy)pentanoic acid
CID 28971679
3-(2-nitrophenyl)-N-[3-(2-nitrophenyl)prop-2-enylideneamino]prop-2-en-1-imine
CID 4665830
5-(2-nitrophenyl)sulfanylpentanoic acid
CID 43439334
5-[2-(2-nitrobenzoyl)hydrazinyl]-5-oxopentanoic acid
CID 4949721

Frequently Asked Questions

What is the IUPAC name of hexanedioic acid;2-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylideneamino]guanidine?
The IUPAC name of hexanedioic acid;2-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylideneamino]guanidine (CID 175818814) is hexanedioic acid;2-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylideneamino]guanidine.
What is the SMILES notation for hexanedioic acid;2-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylideneamino]guanidine?
The canonical SMILES for hexanedioic acid;2-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylideneamino]guanidine is NC(N)=NN=CC=Cc1cccn1-c1ccccc1[N+](=O)[O-].O=C(O)CCCCC(=O)O.
What is the InChIKey of hexanedioic acid;2-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylideneamino]guanidine?
The InChIKey is CDEIHSMKWMQRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O2.C6H10O4/c15-14(16)18-17-9-3-5-11-6-4-10-19(11)12-7-1-2-8-13(12)20(21)22;7-5(8)3-1-2-4-6(9)10/h1-10H,(H4,15,16,18);1-4H2,(H,7,8)(H,9,10).
What are the key properties of hexanedioic acid;2-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylideneamino]guanidine?
hexanedioic acid;2-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylideneamino]guanidine has a molecular weight of 444.45 g/mol, XLogP of 2.37, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hexanedioic acid;2-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylideneamino]guanidine is sourced from PubChem (CID 175818814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).